2-ethyl-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrimidine-5-carboxamide

• ChemBase ID: 617112
• Molecular Formular: C22H29FN4O
• Molecular Mass: 384.4902632
• Monoisotopic Mass: 384.23253979
• SMILES: C(=O)(c1cnc(nc1)CC)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C22H29FN4O/c1-3-21-24-13-19(14-25-21)22(28)26(2)15-18-5-4-11-27(16-18)12-10-17-6-8-20(23)9-7-17/h6-9,13-14,18H,3-5,10-12,15-16H2,1-2H3
• InChIKey: FEZJJCUKDVTLKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.12929502
• LogD (pH = 7.4): 1.5451804
• Log P: 3.1074154
• Molar Refractivity: 110.5997 cm^3
• Polarizability: 41.525276 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.07
• LOG S: -3.77
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7